methyl acetate

• ChemBase ID: 106217
• Molecular Formular: C3H6O2
• Molecular Mass: 74.07854
• Monoisotopic Mass: 74.03677943
• SMILES: COC(=O)C
• Canonical SMILES: COC(=O)C
• InChI: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
• InChIKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl acetate
• IUPAC Systematic name: Methyl ethanoate
• IUPAC Traditional name: methyl acetate
• Synonyms: METHYL ACETATE; METHYL ACETATE, CERTIFIED GRADE; Methyl acetate; Acetic acid methyl ester; 乙酸甲酯

Database IDs

• CAS Number: 79-20-9
• EC Number: 201-185-2
• MDL Number: MFCD00008711
• Beilstein Number: 1736662
• Merck Index: 146008
• PubChem SID: 24869630; 24857892; 24851214; 24869625; 24869627; 24901241; 24901242; 162094242
• PubChem CID: 6584
• CHEMBL: 14079
• Chemspider ID: 6335
• FEMA ID: 2676
• KEGG ID: C17530
• Unique Ingredient Identifier: W684QT396F
• Wikipedia Title: Methyl_acetate
• Council of Europe Number: 213c; 213
• Flavis Number: 9.023

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.07745166
• LogD (pH = 7.4): -0.07745166
• Log P: -0.07745166
• Molar Refractivity: 17.4128 cm^3
• Polarizability: 7.0660834 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.0 g/100 mL (20 °C) in water
• Melting Point: -98 °C(lit.); -98°C; -98°C
• Boiling Point: 55°C; 56.9°C; 56-58°C; 57-58 °C(lit.)
• Flash Point: -10°C(14°F); -13 °C; 8.6 °F; -9 °C
• Auto Ignition Point: 936 °F
• Density: 0.93 g/ml; 0.932 g cm^-3; 0.934; 0.934 g/mL at 25 °C
• Refractive Index: 1.361; 1.3620; n20/D 1.361(lit.); n20/D 1.362
• Vapor Pressure: 165 mmHg ( 20 °C)
• Vapor Density: 2.55 (vs air)
• Absorption Wavelength: λ: 255 nm Amax: 1.0; λ: 275 nm Amax: 0.1; λ: 300 nm Amax: 0.01
• Organoleptic: ethereal; sweet

Safety Information

• RTECS: AI9100000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1231; UN1231
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36-66-67; R:11-36-66-67
• Safety Statements: 16-26-29-33; S:16-26-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  3

  1
• Explode Limits: 16 %
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1231 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515); FDA 21 CFR (175.105)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.8%; ≥99.8% (GC); ≥99.9% (GC); 95%; 97%; 99%; 99.5%
• Grade: analytical standard; anhydrous; FG; for HPLC; Halal; JIS special grade; Kosher; natural (US); NI; puriss. p.a.; purum; reagent grade; ReagentPlus®; SAJ first grade
• Evaporation Residue: <0.0003%; ≤0.001%
• Impurities: <0.003% water; <0.005% water(100 mL pkg); ≤0.003% non-volatile matter; ≤0.005% free acid (as CH3COOH); ≤0.05% water; ≤0.1% ethyl acetate (GC); ≤0.1% water; ≤0.1% water (Karl Fischer); ≤0.5% methanol (GC); substances darkened by H2SO4, in accordance
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Solvent Strength(ε Al2O3): 0.60
• λ: 1 cm path, H2O reference
• Linear Formula: CH3COOCH3

DETAILS

Sigma Aldrich - W267600

Packaging
1 kg in poly bottle
5, 10 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - W267619

Packaging
1 kg in poly bottle
1 sample in glass bottle
5 kg in steel drum

Sigma Aldrich - 296996

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 537039

Packaging
1, 4 L in glass bottle

Sigma Aldrich - 186325

Packaging
1, 4 L in glass bottle
20 L in steel drum
Legal Information
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